(2S)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase ID: 788144
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: c1(c(n(nc1)C)C)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1cnn(c1C)C)NC(=O)C
• InChI: InChI=1S/C13H22N4O2S/c1-9-11(8-15-17(9)3)7-14-13(19)12(5-6-20-4)16-10(2)18/h8,12H,5-7H2,1-4H3,(H,14,19)(H,16,18)/t12-/m0/s1
• InChIKey: MHZIXPUHHIFTGL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.71619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34004807
• LogD (pH = 7.4): -0.33981326
• Log P: -0.33980837
• Molar Refractivity: 92.4144 cm^3
• Polarizability: 30.901073 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.53
• LOG S: -2.23
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7